6-(3-nitrophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 265890
• Molecular Formular: C10H7N3O3
• Molecular Mass: 217.18088
• Monoisotopic Mass: 217.0487411
• SMILES: [N+](=O)(c1cc(c2n[nH]c(=O)cc2)ccc1)[O-]
• Canonical SMILES: O=c1ccc(n[nH]1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H7N3O3/c14-10-5-4-9(11-12-10)7-2-1-3-8(6-7)13(15)16/h1-6H,(H,12,14)
• InChIKey: AFTJTAIZFQQYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-nitrophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-nitrophenyl)-2H-pyridazin-3-one
• Synonyms: 6-(3-nitrophenyl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD08062116
• PubChem SID: 164321800
• PubChem CID: 12196561

CALCULATED PROPERTIES

• Acid pKa: 10.34482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2998613
• LogD (pH = 7.4): 1.2994301
• Log P: 1.2998668
• Molar Refractivity: 58.0281 cm^3
• Polarizability: 20.574997 Å^3
• Polar Surface Area: 87.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.612

Product Information

• Purity: 95%